N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine

C19H21FN4S — CID 145082269

IUPACN-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
SMILESCc1ccc(-c2ccc(CNCCCSc3ncn[nH]3)cc2)c(F)c1
InChIInChI=1S/C19H21FN4S/c1-14-3-8-17(18(20)11-14)16-6-4-15(5-7-16)12-21-9-2-10-25-19-22-13-23-24-19/h3-8,11,13,21H,2,9-10,12H2,1H3,(H,22,23,24)
InChIKeyBMZWRPLLCYFYBG-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.19
Rot. Bonds8

About N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine

N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine (PubChem CID 145082269) has the molecular formula C19H21FN4S and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
PubChem CID145082269
Molecular FormulaC19H21FN4S
Molecular Weight356.47 g/mol
Exact Mass356.15
IUPAC NameN-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
SMILESCc1ccc(-c2ccc(CNCCCSc3ncn[nH]3)cc2)c(F)c1
InChIInChI=1S/C19H21FN4S/c1-14-3-8-17(18(20)11-14)16-6-4-15(5-7-16)12-21-9-2-10-25-19-22-13-23-24-19/h3-8,11,13,21H,2,9-10,12H2,1H3,(H,22,23,24)
InChIKeyBMZWRPLLCYFYBG-UHFFFAOYSA-N
XLogP4.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine?
The IUPAC name of N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine (CID 145082269) is N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine.
What is the SMILES notation for N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine?
The canonical SMILES for N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine is Cc1ccc(-c2ccc(CNCCCSc3ncn[nH]3)cc2)c(F)c1.
What is the InChIKey of N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine?
The InChIKey is BMZWRPLLCYFYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4S/c1-14-3-8-17(18(20)11-14)16-6-4-15(5-7-16)12-21-9-2-10-25-19-22-13-23-24-19/h3-8,11,13,21H,2,9-10,12H2,1H3,(H,22,23,24).
What are the key properties of N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine?
N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine has a molecular weight of 356.47 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-fluoro-4-methylphenyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine is sourced from PubChem (CID 145082269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).